methyl 2-[3-(2-methoxy-2-oxoacetyl)-2-bicyclo[2.2.1]hept-5-enyl]-2-phenylacetate

C19H20O5 — CID 548791

IUPACmethyl 2-[3-(2-methoxy-2-oxoacetyl)-2-bicyclo[2.2.1]hept-5-enyl]-2-phenylacetate
SMILESCOC(=O)C(=O)C1C2C=CC(C2)C1C(C(=O)OC)c1ccccc1
InChIInChI=1S/C19H20O5/c1-23-18(21)16(11-6-4-3-5-7-11)14-12-8-9-13(10-12)15(14)17(20)19(22)24-2/h3-9,12-16H,10H2,1-2H3
InChIKeyJVFWHTMACCKVHH-UHFFFAOYSA-N
MW328.36 g/mol
LogP2.12
Rot. Bonds5

About methyl 2-[3-(2-methoxy-2-oxoacetyl)-2-bicyclo[2.2.1]hept-5-enyl]-2-phenylacetate

methyl 2-[3-(2-methoxy-2-oxoacetyl)-2-bicyclo[2.2.1]hept-5-enyl]-2-phenylacetate (PubChem CID 548791) has the molecular formula C19H20O5 and a molecular weight of 328.36 g/mol. Its IUPAC name is methyl 2-[3-(2-methoxy-2-oxoacetyl)-2-bicyclo[2.2.1]hept-5-enyl]-2-phenylacetate.

Molecular Properties

Compound Namemethyl 2-[3-(2-methoxy-2-oxoacetyl)-2-bicyclo[2.2.1]hept-5-enyl]-2-phenylacetate
PubChem CID548791
Molecular FormulaC19H20O5
Molecular Weight328.36 g/mol
Exact Mass328.13
IUPAC Namemethyl 2-[3-(2-methoxy-2-oxoacetyl)-2-bicyclo[2.2.1]hept-5-enyl]-2-phenylacetate
SMILESCOC(=O)C(=O)C1C2C=CC(C2)C1C(C(=O)OC)c1ccccc1
InChIInChI=1S/C19H20O5/c1-23-18(21)16(11-6-4-3-5-7-11)14-12-8-9-13(10-12)15(14)17(20)19(22)24-2/h3-9,12-16H,10H2,1-2H3
InChIKeyJVFWHTMACCKVHH-UHFFFAOYSA-N
XLogP2.12
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.36
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

methyl 2-cyclopropyl-2-phenylacetate
CID 82075532
methyl 2-cyclopent-2-en-1-yl-2-phenylacetate
CID 10775105
(1R,2R,3R,4S)-2-N,3-N-bis(1-phenylethyl)bicyclo[2.2.1]hept-5-ene-2,3-dicarboxamide
CID 101191099
methyl 3-chloro-3-oxo-2-phenylpropanoate
CID 12726479
(1R,2S,3R,4R)-3-[[(1R)-1-phenylethyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 98152610
(1R,2S,3S,4R)-3-[[(1S)-1-phenylethyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 98152611
(1R,2R,3S,4S)-N-[(1S)-2-hydroxy-1-phenylethyl]-3-methylbicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 102059311
methyl 2-phenyl-2-piperidin-2-ylacetate
CID 4158
methyl (2R)-2-cyclohexyloxy-2-phenylacetate
CID 45114259
(1S,2R,3R,4R)-3-(benzhydrylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 785990
methyl 2-benzhydrylprop-2-enoate
CID 67016942
[(1R)-2-methoxy-2-oxo-1-phenylethyl]azanium chloride
CID 10856539

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-(2-methoxy-2-oxoacetyl)-2-bicyclo[2.2.1]hept-5-enyl]-2-phenylacetate?
The IUPAC name of methyl 2-[3-(2-methoxy-2-oxoacetyl)-2-bicyclo[2.2.1]hept-5-enyl]-2-phenylacetate (CID 548791) is methyl 2-[3-(2-methoxy-2-oxoacetyl)-2-bicyclo[2.2.1]hept-5-enyl]-2-phenylacetate.
What is the SMILES notation for methyl 2-[3-(2-methoxy-2-oxoacetyl)-2-bicyclo[2.2.1]hept-5-enyl]-2-phenylacetate?
The canonical SMILES for methyl 2-[3-(2-methoxy-2-oxoacetyl)-2-bicyclo[2.2.1]hept-5-enyl]-2-phenylacetate is COC(=O)C(=O)C1C2C=CC(C2)C1C(C(=O)OC)c1ccccc1.
What is the InChIKey of methyl 2-[3-(2-methoxy-2-oxoacetyl)-2-bicyclo[2.2.1]hept-5-enyl]-2-phenylacetate?
The InChIKey is JVFWHTMACCKVHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20O5/c1-23-18(21)16(11-6-4-3-5-7-11)14-12-8-9-13(10-12)15(14)17(20)19(22)24-2/h3-9,12-16H,10H2,1-2H3.
What are the key properties of methyl 2-[3-(2-methoxy-2-oxoacetyl)-2-bicyclo[2.2.1]hept-5-enyl]-2-phenylacetate?
methyl 2-[3-(2-methoxy-2-oxoacetyl)-2-bicyclo[2.2.1]hept-5-enyl]-2-phenylacetate has a molecular weight of 328.36 g/mol, XLogP of 2.12, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-(2-methoxy-2-oxoacetyl)-2-bicyclo[2.2.1]hept-5-enyl]-2-phenylacetate is sourced from PubChem (CID 548791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).